methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate

C15H19NO4 — CID 145404652

IUPACmethyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C15H19NO4/c1-15(2,3)9-16-13(18)11-5-10(8-17)6-12(7-11)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18)
InChIKeyKUFGCHDDGSGCNF-UHFFFAOYSA-N
MW277.32 g/mol
LogP2.06
Rot. Bonds4

About methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate

methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate (PubChem CID 145404652) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate.

Molecular Properties

Compound Namemethyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
PubChem CID145404652
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Namemethyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate
SMILESCOC(=O)c1cc(C=O)cc(C(=O)NCC(C)(C)C)c1
InChIInChI=1S/C15H19NO4/c1-15(2,3)9-16-13(18)11-5-10(8-17)6-12(7-11)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18)
InChIKeyKUFGCHDDGSGCNF-UHFFFAOYSA-N
XLogP2.06
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

dimethyl 5-formylbenzene-1,3-dicarboxylate
CID 15183982
methyl 3-formyl-5-methylbenzoate
CID 58369548
methyl 3-formyl-5-phenylbenzoate
CID 88561174
methyl 3-azido-5-formylbenzoate
CID 151860200
methyl 2-(2,2-dimethylpropylcarbamoyl)cyclobutene-1-carboxylate
CID 176757614
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
ethane;methyl 3-[5-(2,2-dimethylpropylcarbamoyl)-2-pyridinyl]-5-fluoro-4-methylbenzoate
CID 143691455
methyl 4-[(3-amino-2,2-dimethyl-3-oxopropyl)carbamoyl]benzoate
CID 60557777
methyl 3-tert-butyl-5-[[3-[5-(2,2-dimethylpropylcarbamoyl)-1,2-oxazol-3-yl]-4-methylphenyl]carbamoyl]benzoate
CID 69032612
methyl 3-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butylcarbamoyl]benzoate
CID 146312405
dimethyl 5-[2-[[3-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethylcarbamoyl]-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]benzoyl]amino]ethoxy]benzene-1,3-dicarboxylate
CID 102004963
ethane;methyl 4-formylbenzoate
CID 91069506

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate?
The IUPAC name of methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate (CID 145404652) is methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate.
What is the SMILES notation for methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate?
The canonical SMILES for methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate is COC(=O)c1cc(C=O)cc(C(=O)NCC(C)(C)C)c1.
What is the InChIKey of methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate?
The InChIKey is KUFGCHDDGSGCNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-15(2,3)9-16-13(18)11-5-10(8-17)6-12(7-11)14(19)20-4/h5-8H,9H2,1-4H3,(H,16,18).
What are the key properties of methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate?
methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate has a molecular weight of 277.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-dimethylpropylcarbamoyl)-5-formylbenzoate is sourced from PubChem (CID 145404652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).